[2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-3,3-dimethylbutyl]-[(2-methylpropan-2-yl)oxycarbonyloxy]carbamic acid

C28H36ClN3O5 — CID 118085209

IUPAC[2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-3,3-dimethylbutyl]-[(2-methylpropan-2-yl)oxycarbonyloxy]carbamic acid
SMILESCC(C)(C)OC(=O)ON(CC(C1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2)C(C)(C)C)C(=O)O
InChIInChI=1S/C28H36ClN3O5/c1-27(2,3)20(14-32(25(33)34)37-26(35)36-28(4,5)6)16-9-15-10-17(12-16)23-22(11-15)31-21-13-18(29)7-8-19(21)24(23)30/h7-9,13,15,17,20H,10-12,14H2,1-6H3,(H2,30,31)(H,33,34)
InChIKeyIILDNVKECLRSPF-UHFFFAOYSA-N
MW530.07 g/mol
LogP6.96
Rot. Bonds3

About [2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-3,3-dimethylbutyl]-[(2-methylpropan-2-yl)oxycarbonyloxy]carbamic acid

[2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-3,3-dimethylbutyl]-[(2-methylpropan-2-yl)oxycarbonyloxy]carbamic acid (PubChem CID 118085209) has the molecular formula C28H36ClN3O5 and a molecular weight of 530.07 g/mol. Its IUPAC name is [2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-3,3-dimethylbutyl]-[(2-methylpropan-2-yl)oxycarbonyloxy]carbamic acid.

Molecular Properties

Compound Name[2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-3,3-dimethylbutyl]-[(2-methylpropan-2-yl)oxycarbonyloxy]carbamic acid
PubChem CID118085209
Molecular FormulaC28H36ClN3O5
Molecular Weight530.07 g/mol
Exact Mass529.23
IUPAC Name[2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-3,3-dimethylbutyl]-[(2-methylpropan-2-yl)oxycarbonyloxy]carbamic acid
SMILESCC(C)(C)OC(=O)ON(CC(C1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2)C(C)(C)C)C(=O)O
InChIInChI=1S/C28H36ClN3O5/c1-27(2,3)20(14-32(25(33)34)37-26(35)36-28(4,5)6)16-9-15-10-17(12-16)23-22(11-15)31-21-13-18(29)7-8-19(21)24(23)30/h7-9,13,15,17,20H,10-12,14H2,1-6H3,(H2,30,31)(H,33,34)
InChIKeyIILDNVKECLRSPF-UHFFFAOYSA-N
XLogP6.96
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.07
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-3,3-dimethylbutyl]-[(2-methylpropan-2-yl)oxycarbonyloxy]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-3,3-dimethylbutyl]-[(2-methylpropan-2-yl)oxycarbonyloxy]carbamic acid?
The IUPAC name of [2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-3,3-dimethylbutyl]-[(2-methylpropan-2-yl)oxycarbonyloxy]carbamic acid (CID 118085209) is [2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-3,3-dimethylbutyl]-[(2-methylpropan-2-yl)oxycarbonyloxy]carbamic acid.
What is the SMILES notation for [2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-3,3-dimethylbutyl]-[(2-methylpropan-2-yl)oxycarbonyloxy]carbamic acid?
The canonical SMILES for [2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-3,3-dimethylbutyl]-[(2-methylpropan-2-yl)oxycarbonyloxy]carbamic acid is CC(C)(C)OC(=O)ON(CC(C1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2)C(C)(C)C)C(=O)O.
What is the InChIKey of [2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-3,3-dimethylbutyl]-[(2-methylpropan-2-yl)oxycarbonyloxy]carbamic acid?
The InChIKey is IILDNVKECLRSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O5/c1-27(2,3)20(14-32(25(33)34)37-26(35)36-28(4,5)6)16-9-15-10-17(12-16)23-22(11-15)31-21-13-18(29)7-8-19(21)24(23)30/h7-9,13,15,17,20H,10-12,14H2,1-6H3,(H2,30,31)(H,33,34).
What are the key properties of [2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-3,3-dimethylbutyl]-[(2-methylpropan-2-yl)oxycarbonyloxy]carbamic acid?
[2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-3,3-dimethylbutyl]-[(2-methylpropan-2-yl)oxycarbonyloxy]carbamic acid has a molecular weight of 530.07 g/mol, XLogP of 6.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-3,3-dimethylbutyl]-[(2-methylpropan-2-yl)oxycarbonyloxy]carbamic acid is sourced from PubChem (CID 118085209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).